USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 HIS : no HE2:sc= -1.25 K(o=-0.68,f=-2.3) USER MOD Set 1.2: A 54 LYS NZ :NH3+ -137:sc= 0.571 (180deg=-0.0175) USER MOD Set 2.1: A 43 THR OG1 : rot -170:sc= 0.144 USER MOD Set 2.2: A 45 GLN :FLIP amide:sc= -0.285 F(o=-1.6,f=-0.14) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -64:sc= 0.605 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 7 ASN : amide:sc= -2.02 K(o=-2,f=-5.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 76:sc= 0.986 USER MOD Single : A 15 THR OG1 : rot 91:sc= -0.705 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -3.72 K(o=-3.7,f=-5.4) USER MOD Single : A 29 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-1.5) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 156:sc= 1.22 USER MOD Single : A 49 SER OG : rot 180:sc= 0.0726 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0.795 K(o=0.79,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.486 -3.221 -1.729 1.00 61.15 N ATOM 2 CA GLY A 1 -8.015 -1.917 -2.084 1.00 4.25 C ATOM 3 C GLY A 1 -7.436 -0.806 -1.230 1.00 53.40 C ATOM 4 O GLY A 1 -8.172 -0.071 -0.570 1.00 75.21 O ATOM 0 H1 GLY A 1 -7.912 -3.947 -2.340 1.00 61.15 H new ATOM 0 H2 GLY A 1 -6.454 -3.223 -1.856 1.00 61.15 H new ATOM 0 H3 GLY A 1 -7.713 -3.429 -0.736 1.00 61.15 H new ATOM 0 HA2 GLY A 1 -7.800 -1.714 -3.133 1.00 4.25 H new ATOM 0 HA3 GLY A 1 -9.100 -1.926 -1.977 1.00 4.25 H new ATOM 8 N THR A 2 -6.113 -0.681 -1.240 1.00 63.22 N ATOM 9 CA THR A 2 -5.435 0.346 -0.459 1.00 55.13 C ATOM 10 C THR A 2 -4.583 1.242 -1.351 1.00 30.12 C ATOM 11 O THR A 2 -3.353 1.183 -1.337 1.00 33.22 O ATOM 12 CB THR A 2 -4.541 -0.275 0.630 1.00 12.34 C ATOM 13 OG1 THR A 2 -3.718 0.736 1.223 1.00 64.22 O ATOM 14 CG2 THR A 2 -3.665 -1.374 0.050 1.00 61.33 C ATOM 0 H THR A 2 -5.489 -1.279 -1.781 1.00 63.22 H new ATOM 0 HA THR A 2 -6.211 0.945 0.017 1.00 55.13 H new ATOM 0 HB THR A 2 -5.186 -0.712 1.393 1.00 12.34 H new ATOM 0 HG1 THR A 2 -3.110 1.101 0.547 1.00 64.22 H new ATOM 0 HG21 THR A 2 -3.043 -1.797 0.838 1.00 61.33 H new ATOM 0 HG22 THR A 2 -4.295 -2.156 -0.374 1.00 61.33 H new ATOM 0 HG23 THR A 2 -3.028 -0.958 -0.731 1.00 61.33 H new ATOM 22 N PRO A 3 -5.249 2.093 -2.146 1.00 22.15 N ATOM 23 CA PRO A 3 -4.571 3.019 -3.058 1.00 31.31 C ATOM 24 C PRO A 3 -3.838 4.131 -2.316 1.00 40.11 C ATOM 25 O PRO A 3 -4.011 4.306 -1.110 1.00 33.42 O ATOM 26 CB PRO A 3 -5.717 3.597 -3.892 1.00 41.10 C ATOM 27 CG PRO A 3 -6.920 3.468 -3.024 1.00 34.34 C ATOM 28 CD PRO A 3 -6.714 2.217 -2.214 1.00 55.31 C ATOM 0 HA PRO A 3 -3.804 2.520 -3.650 1.00 31.31 H new ATOM 0 HB2 PRO A 3 -5.529 4.638 -4.156 1.00 41.10 H new ATOM 0 HB3 PRO A 3 -5.842 3.049 -4.826 1.00 41.10 H new ATOM 0 HG2 PRO A 3 -7.029 4.338 -2.377 1.00 34.34 H new ATOM 0 HG3 PRO A 3 -7.828 3.400 -3.623 1.00 34.34 H new ATOM 0 HD2 PRO A 3 -7.157 2.303 -1.222 1.00 55.31 H new ATOM 0 HD3 PRO A 3 -7.169 1.349 -2.692 1.00 55.31 H new ATOM 36 N VAL A 4 -3.018 4.882 -3.045 1.00 14.10 N ATOM 37 CA VAL A 4 -2.260 5.979 -2.456 1.00 1.20 C ATOM 38 C VAL A 4 -2.396 7.250 -3.288 1.00 24.35 C ATOM 39 O VAL A 4 -2.502 7.195 -4.512 1.00 23.51 O ATOM 40 CB VAL A 4 -0.767 5.622 -2.324 1.00 15.34 C ATOM 41 CG1 VAL A 4 -0.147 5.403 -3.695 1.00 51.10 C ATOM 42 CG2 VAL A 4 -0.026 6.710 -1.561 1.00 64.33 C ATOM 0 H VAL A 4 -2.862 4.750 -4.044 1.00 14.10 H new ATOM 0 HA VAL A 4 -2.674 6.153 -1.463 1.00 1.20 H new ATOM 0 HB VAL A 4 -0.681 4.692 -1.761 1.00 15.34 H new ATOM 0 HG11 VAL A 4 0.908 5.152 -3.582 1.00 51.10 H new ATOM 0 HG12 VAL A 4 -0.662 4.586 -4.201 1.00 51.10 H new ATOM 0 HG13 VAL A 4 -0.241 6.314 -4.287 1.00 51.10 H new ATOM 0 HG21 VAL A 4 1.027 6.442 -1.477 1.00 64.33 H new ATOM 0 HG22 VAL A 4 -0.118 7.656 -2.095 1.00 64.33 H new ATOM 0 HG23 VAL A 4 -0.455 6.812 -0.564 1.00 64.33 H new ATOM 52 N GLY A 5 -2.391 8.396 -2.613 1.00 22.41 N ATOM 53 CA GLY A 5 -2.514 9.665 -3.306 1.00 24.23 C ATOM 54 C GLY A 5 -3.937 9.952 -3.742 1.00 24.01 C ATOM 55 O GLY A 5 -4.555 9.146 -4.436 1.00 24.22 O ATOM 0 H GLY A 5 -2.304 8.468 -1.599 1.00 22.41 H new ATOM 0 HA2 GLY A 5 -2.169 10.467 -2.653 1.00 24.23 H new ATOM 0 HA3 GLY A 5 -1.863 9.663 -4.180 1.00 24.23 H new ATOM 59 N ASN A 6 -4.458 11.104 -3.333 1.00 33.12 N ATOM 60 CA ASN A 6 -5.819 11.494 -3.684 1.00 41.30 C ATOM 61 C ASN A 6 -5.893 11.961 -5.134 1.00 55.45 C ATOM 62 O ASN A 6 -6.815 11.602 -5.866 1.00 63.02 O ATOM 63 CB ASN A 6 -6.309 12.605 -2.753 1.00 34.11 C ATOM 64 CG ASN A 6 -6.255 12.201 -1.292 1.00 72.23 C ATOM 65 OD1 ASN A 6 -6.682 11.107 -0.923 1.00 62.42 O ATOM 66 ND2 ASN A 6 -5.729 13.085 -0.453 1.00 42.21 N ATOM 0 H ASN A 6 -3.959 11.783 -2.759 1.00 33.12 H new ATOM 0 HA ASN A 6 -6.462 10.622 -3.568 1.00 41.30 H new ATOM 0 HB2 ASN A 6 -5.700 13.496 -2.903 1.00 34.11 H new ATOM 0 HB3 ASN A 6 -7.333 12.871 -3.016 1.00 34.11 H new ATOM 0 HD21 ASN A 6 -5.666 12.869 0.542 1.00 42.21 H new ATOM 0 HD22 ASN A 6 -5.387 13.980 -0.803 1.00 42.21 H new ATOM 73 N ASN A 7 -4.916 12.764 -5.543 1.00 13.52 N ATOM 74 CA ASN A 7 -4.871 13.281 -6.906 1.00 2.11 C ATOM 75 C ASN A 7 -4.987 12.148 -7.921 1.00 54.21 C ATOM 76 O ASN A 7 -4.126 11.271 -7.991 1.00 52.24 O ATOM 77 CB ASN A 7 -3.572 14.056 -7.137 1.00 0.13 C ATOM 78 CG ASN A 7 -3.560 15.391 -6.417 1.00 43.14 C ATOM 79 OD1 ASN A 7 -2.975 15.524 -5.342 1.00 52.11 O ATOM 80 ND2 ASN A 7 -4.207 16.388 -7.010 1.00 32.05 N ATOM 0 H ASN A 7 -4.145 13.071 -4.950 1.00 13.52 H new ATOM 0 HA ASN A 7 -5.717 13.955 -7.041 1.00 2.11 H new ATOM 0 HB2 ASN A 7 -2.728 13.455 -6.797 1.00 0.13 H new ATOM 0 HB3 ASN A 7 -3.436 14.221 -8.206 1.00 0.13 H new ATOM 0 HD21 ASN A 7 -4.233 17.310 -6.574 1.00 32.05 H new ATOM 0 HD22 ASN A 7 -4.678 16.232 -7.901 1.00 32.05 H new ATOM 87 N LYS A 8 -6.058 12.173 -8.707 1.00 55.40 N ATOM 88 CA LYS A 8 -6.289 11.151 -9.721 1.00 24.24 C ATOM 89 C LYS A 8 -5.243 11.237 -10.828 1.00 54.41 C ATOM 90 O LYS A 8 -4.994 10.263 -11.538 1.00 73.33 O ATOM 91 CB LYS A 8 -7.691 11.299 -10.315 1.00 42.44 C ATOM 92 CG LYS A 8 -8.781 11.463 -9.270 1.00 44.42 C ATOM 93 CD LYS A 8 -8.817 10.284 -8.313 1.00 11.02 C ATOM 94 CE LYS A 8 -10.097 10.272 -7.491 1.00 53.35 C ATOM 95 NZ LYS A 8 -10.751 8.934 -7.502 1.00 50.35 N ATOM 0 H LYS A 8 -6.781 12.891 -8.661 1.00 55.40 H new ATOM 0 HA LYS A 8 -6.206 10.175 -9.243 1.00 24.24 H new ATOM 0 HB2 LYS A 8 -7.705 12.162 -10.981 1.00 42.44 H new ATOM 0 HB3 LYS A 8 -7.913 10.423 -10.924 1.00 42.44 H new ATOM 0 HG2 LYS A 8 -8.614 12.383 -8.710 1.00 44.42 H new ATOM 0 HG3 LYS A 8 -9.748 11.562 -9.764 1.00 44.42 H new ATOM 0 HD2 LYS A 8 -8.736 9.354 -8.876 1.00 11.02 H new ATOM 0 HD3 LYS A 8 -7.956 10.329 -7.646 1.00 11.02 H new ATOM 0 HE2 LYS A 8 -9.871 10.557 -6.464 1.00 53.35 H new ATOM 0 HE3 LYS A 8 -10.788 11.017 -7.884 1.00 53.35 H new ATOM 0 HZ1 LYS A 8 -11.619 8.967 -6.931 1.00 50.35 H new ATOM 0 HZ2 LYS A 8 -10.990 8.672 -8.480 1.00 50.35 H new ATOM 0 HZ3 LYS A 8 -10.101 8.227 -7.103 1.00 50.35 H new ATOM 109 N CYS A 9 -4.633 12.409 -10.969 1.00 53.43 N ATOM 110 CA CYS A 9 -3.614 12.623 -11.989 1.00 41.43 C ATOM 111 C CYS A 9 -4.166 12.325 -13.381 1.00 5.45 C ATOM 112 O CYS A 9 -4.013 11.218 -13.896 1.00 21.14 O ATOM 113 CB CYS A 9 -2.394 11.743 -11.713 1.00 64.12 C ATOM 114 SG CYS A 9 -0.893 12.672 -11.262 1.00 11.13 S ATOM 0 H CYS A 9 -4.827 13.225 -10.389 1.00 53.43 H new ATOM 0 HA CYS A 9 -3.314 13.670 -11.953 1.00 41.43 H new ATOM 0 HB2 CYS A 9 -2.635 11.049 -10.907 1.00 64.12 H new ATOM 0 HB3 CYS A 9 -2.185 11.143 -12.598 1.00 64.12 H new ATOM 119 N TRP A 10 -4.806 13.321 -13.982 1.00 51.12 N ATOM 120 CA TRP A 10 -5.380 13.166 -15.314 1.00 33.00 C ATOM 121 C TRP A 10 -4.289 13.149 -16.379 1.00 31.03 C ATOM 122 O TRP A 10 -3.101 13.213 -16.064 1.00 32.41 O ATOM 123 CB TRP A 10 -6.371 14.296 -15.599 1.00 60.13 C ATOM 124 CG TRP A 10 -7.800 13.844 -15.610 1.00 51.30 C ATOM 125 CD1 TRP A 10 -8.391 12.974 -14.739 1.00 51.01 C ATOM 126 CD2 TRP A 10 -8.817 14.239 -16.538 1.00 24.02 C ATOM 127 NE1 TRP A 10 -9.714 12.804 -15.070 1.00 20.13 N ATOM 128 CE2 TRP A 10 -10.000 13.570 -16.169 1.00 21.32 C ATOM 129 CE3 TRP A 10 -8.843 15.094 -17.643 1.00 31.03 C ATOM 130 CZ2 TRP A 10 -11.194 13.729 -16.867 1.00 42.42 C ATOM 131 CZ3 TRP A 10 -10.029 15.251 -18.335 1.00 43.20 C ATOM 132 CH2 TRP A 10 -11.191 14.573 -17.945 1.00 61.51 C ATOM 0 H TRP A 10 -4.941 14.244 -13.569 1.00 51.12 H new ATOM 0 HA TRP A 10 -5.907 12.213 -15.346 1.00 33.00 H new ATOM 0 HB2 TRP A 10 -6.249 15.075 -14.846 1.00 60.13 H new ATOM 0 HB3 TRP A 10 -6.132 14.745 -16.563 1.00 60.13 H new ATOM 0 HD1 TRP A 10 -7.892 12.491 -13.912 1.00 51.01 H new ATOM 0 HE1 TRP A 10 -10.376 12.204 -14.577 1.00 20.13 H new ATOM 0 HE3 TRP A 10 -7.953 15.622 -17.951 1.00 31.03 H new ATOM 0 HZ2 TRP A 10 -12.090 13.205 -16.569 1.00 42.42 H new ATOM 0 HZ3 TRP A 10 -10.060 15.908 -19.192 1.00 43.20 H new ATOM 0 HH2 TRP A 10 -12.102 14.719 -18.506 1.00 61.51 H new ATOM 143 N ALA A 11 -4.700 13.063 -17.640 1.00 21.13 N ATOM 144 CA ALA A 11 -3.757 13.040 -18.751 1.00 25.05 C ATOM 145 C ALA A 11 -3.282 14.447 -19.097 1.00 52.21 C ATOM 146 O ALA A 11 -4.091 15.339 -19.355 1.00 72.12 O ATOM 147 CB ALA A 11 -4.389 12.380 -19.967 1.00 31.34 C ATOM 0 H ALA A 11 -5.680 13.008 -17.917 1.00 21.13 H new ATOM 0 HA ALA A 11 -2.888 12.456 -18.446 1.00 25.05 H new ATOM 0 HB1 ALA A 11 -3.673 12.370 -20.789 1.00 31.34 H new ATOM 0 HB2 ALA A 11 -4.672 11.357 -19.720 1.00 31.34 H new ATOM 0 HB3 ALA A 11 -5.276 12.940 -20.265 1.00 31.34 H new ATOM 153 N ILE A 12 -1.967 14.639 -19.100 1.00 54.32 N ATOM 154 CA ILE A 12 -1.386 15.938 -19.415 1.00 55.54 C ATOM 155 C ILE A 12 -1.809 16.407 -20.804 1.00 4.12 C ATOM 156 O ILE A 12 -1.473 15.784 -21.810 1.00 24.43 O ATOM 157 CB ILE A 12 0.151 15.900 -19.345 1.00 25.44 C ATOM 158 CG1 ILE A 12 0.608 15.331 -17.999 1.00 54.03 C ATOM 159 CG2 ILE A 12 0.727 17.291 -19.560 1.00 50.32 C ATOM 160 CD1 ILE A 12 2.111 15.290 -17.839 1.00 42.21 C ATOM 0 H ILE A 12 -1.284 13.912 -18.888 1.00 54.32 H new ATOM 0 HA ILE A 12 -1.758 16.639 -18.668 1.00 55.54 H new ATOM 0 HB ILE A 12 0.519 15.249 -20.138 1.00 25.44 H new ATOM 0 HG12 ILE A 12 0.182 15.932 -17.196 1.00 54.03 H new ATOM 0 HG13 ILE A 12 0.211 14.322 -17.887 1.00 54.03 H new ATOM 0 HG21 ILE A 12 1.815 17.246 -19.507 1.00 50.32 H new ATOM 0 HG22 ILE A 12 0.426 17.662 -20.540 1.00 50.32 H new ATOM 0 HG23 ILE A 12 0.354 17.963 -18.787 1.00 50.32 H new ATOM 0 HD11 ILE A 12 2.362 14.876 -16.862 1.00 42.21 H new ATOM 0 HD12 ILE A 12 2.543 14.665 -18.620 1.00 42.21 H new ATOM 0 HD13 ILE A 12 2.513 16.300 -17.919 1.00 42.21 H new ATOM 172 N GLY A 13 -2.547 17.512 -20.851 1.00 4.13 N ATOM 173 CA GLY A 13 -3.001 18.047 -22.121 1.00 13.22 C ATOM 174 C GLY A 13 -4.511 18.169 -22.192 1.00 4.14 C ATOM 175 O GLY A 13 -5.043 18.925 -23.005 1.00 11.33 O ATOM 0 H GLY A 13 -2.838 18.046 -20.032 1.00 4.13 H new ATOM 0 HA2 GLY A 13 -2.552 19.028 -22.280 1.00 13.22 H new ATOM 0 HA3 GLY A 13 -2.653 17.403 -22.928 1.00 13.22 H new ATOM 179 N THR A 14 -5.204 17.421 -21.338 1.00 41.45 N ATOM 180 CA THR A 14 -6.661 17.447 -21.309 1.00 62.43 C ATOM 181 C THR A 14 -7.173 18.505 -20.339 1.00 31.20 C ATOM 182 O THR A 14 -6.425 19.008 -19.501 1.00 3.45 O ATOM 183 CB THR A 14 -7.239 16.076 -20.909 1.00 5.14 C ATOM 184 OG1 THR A 14 -6.184 15.114 -20.795 1.00 40.13 O ATOM 185 CG2 THR A 14 -8.259 15.599 -21.931 1.00 13.32 C ATOM 0 H THR A 14 -4.780 16.790 -20.658 1.00 41.45 H new ATOM 0 HA THR A 14 -6.993 17.693 -22.318 1.00 62.43 H new ATOM 0 HB THR A 14 -7.738 16.184 -19.946 1.00 5.14 H new ATOM 0 HG1 THR A 14 -5.698 15.259 -19.956 1.00 40.13 H new ATOM 0 HG21 THR A 14 -8.653 14.629 -21.627 1.00 13.32 H new ATOM 0 HG22 THR A 14 -9.075 16.319 -21.994 1.00 13.32 H new ATOM 0 HG23 THR A 14 -7.781 15.507 -22.906 1.00 13.32 H new ATOM 193 N THR A 15 -8.455 18.839 -20.457 1.00 24.52 N ATOM 194 CA THR A 15 -9.067 19.837 -19.590 1.00 51.52 C ATOM 195 C THR A 15 -9.108 19.359 -18.143 1.00 41.33 C ATOM 196 O THR A 15 -9.277 18.169 -17.876 1.00 51.25 O ATOM 197 CB THR A 15 -10.498 20.176 -20.048 1.00 14.35 C ATOM 198 OG1 THR A 15 -10.620 19.983 -21.461 1.00 43.12 O ATOM 199 CG2 THR A 15 -10.853 21.613 -19.695 1.00 35.24 C ATOM 0 H THR A 15 -9.089 18.432 -21.145 1.00 24.52 H new ATOM 0 HA THR A 15 -8.450 20.733 -19.655 1.00 51.52 H new ATOM 0 HB THR A 15 -11.188 19.510 -19.530 1.00 14.35 H new ATOM 0 HG1 THR A 15 -10.915 19.066 -21.642 1.00 43.12 H new ATOM 0 HG21 THR A 15 -11.868 21.829 -20.028 1.00 35.24 H new ATOM 0 HG22 THR A 15 -10.789 21.749 -18.615 1.00 35.24 H new ATOM 0 HG23 THR A 15 -10.157 22.291 -20.188 1.00 35.24 H new ATOM 207 N CYS A 16 -8.953 20.294 -17.212 1.00 24.04 N ATOM 208 CA CYS A 16 -8.972 19.969 -15.791 1.00 21.43 C ATOM 209 C CYS A 16 -10.389 20.060 -15.231 1.00 24.11 C ATOM 210 O CYS A 16 -11.279 20.634 -15.858 1.00 31.31 O ATOM 211 CB CYS A 16 -8.045 20.909 -15.018 1.00 41.11 C ATOM 212 SG CYS A 16 -8.610 22.640 -14.975 1.00 14.34 S ATOM 0 H CYS A 16 -8.813 21.283 -17.416 1.00 24.04 H new ATOM 0 HA CYS A 16 -8.619 18.945 -15.674 1.00 21.43 H new ATOM 0 HB2 CYS A 16 -7.946 20.545 -13.995 1.00 41.11 H new ATOM 0 HB3 CYS A 16 -7.052 20.873 -15.467 1.00 41.11 H new ATOM 217 N SER A 17 -10.589 19.490 -14.047 1.00 1.22 N ATOM 218 CA SER A 17 -11.898 19.504 -13.404 1.00 25.14 C ATOM 219 C SER A 17 -11.763 19.751 -11.904 1.00 52.41 C ATOM 220 O SER A 17 -12.722 19.590 -11.149 1.00 11.41 O ATOM 221 CB SER A 17 -12.625 18.181 -13.651 1.00 25.45 C ATOM 222 OG SER A 17 -13.882 18.397 -14.268 1.00 23.24 O ATOM 0 H SER A 17 -9.862 19.013 -13.514 1.00 1.22 H new ATOM 0 HA SER A 17 -12.480 20.317 -13.838 1.00 25.14 H new ATOM 0 HB2 SER A 17 -12.012 17.538 -14.283 1.00 25.45 H new ATOM 0 HB3 SER A 17 -12.766 17.658 -12.705 1.00 25.45 H new ATOM 0 HG SER A 17 -14.326 17.536 -14.417 1.00 23.24 H new ATOM 228 N ASP A 18 -10.567 20.143 -11.481 1.00 3.44 N ATOM 229 CA ASP A 18 -10.305 20.415 -10.072 1.00 34.42 C ATOM 230 C ASP A 18 -10.764 19.250 -9.200 1.00 62.30 C ATOM 231 O ASP A 18 -11.025 18.154 -9.698 1.00 2.34 O ATOM 232 CB ASP A 18 -11.011 21.701 -9.639 1.00 21.45 C ATOM 233 CG ASP A 18 -10.798 22.837 -10.620 1.00 23.35 C ATOM 234 OD1 ASP A 18 -9.662 22.986 -11.117 1.00 2.32 O ATOM 235 OD2 ASP A 18 -11.767 23.576 -10.891 1.00 20.44 O ATOM 0 H ASP A 18 -9.763 20.280 -12.093 1.00 3.44 H new ATOM 0 HA ASP A 18 -9.230 20.540 -9.945 1.00 34.42 H new ATOM 0 HB2 ASP A 18 -12.079 21.509 -9.537 1.00 21.45 H new ATOM 0 HB3 ASP A 18 -10.645 22.000 -8.657 1.00 21.45 H new ATOM 240 N ASP A 19 -10.858 19.494 -7.898 1.00 33.34 N ATOM 241 CA ASP A 19 -11.285 18.465 -6.956 1.00 50.11 C ATOM 242 C ASP A 19 -10.298 17.302 -6.938 1.00 33.20 C ATOM 243 O ASP A 19 -10.694 16.140 -6.837 1.00 25.03 O ATOM 244 CB ASP A 19 -12.682 17.959 -7.319 1.00 11.41 C ATOM 245 CG ASP A 19 -13.565 17.773 -6.101 1.00 21.04 C ATOM 246 OD1 ASP A 19 -13.485 16.699 -5.469 1.00 60.33 O ATOM 247 OD2 ASP A 19 -14.336 18.701 -5.779 1.00 13.12 O ATOM 0 H ASP A 19 -10.644 20.395 -7.470 1.00 33.34 H new ATOM 0 HA ASP A 19 -11.315 18.908 -5.961 1.00 50.11 H new ATOM 0 HB2 ASP A 19 -13.155 18.665 -8.002 1.00 11.41 H new ATOM 0 HB3 ASP A 19 -12.595 17.011 -7.850 1.00 11.41 H new ATOM 252 N CYS A 20 -9.012 17.622 -7.038 1.00 35.22 N ATOM 253 CA CYS A 20 -7.968 16.604 -7.035 1.00 13.44 C ATOM 254 C CYS A 20 -8.057 15.730 -8.282 1.00 33.32 C ATOM 255 O CYS A 20 -7.447 14.662 -8.349 1.00 12.40 O ATOM 256 CB CYS A 20 -8.078 15.735 -5.780 1.00 44.51 C ATOM 257 SG CYS A 20 -6.506 15.521 -4.885 1.00 4.33 S ATOM 0 H CYS A 20 -8.668 18.579 -7.122 1.00 35.22 H new ATOM 0 HA CYS A 20 -7.002 17.109 -7.036 1.00 13.44 H new ATOM 0 HB2 CYS A 20 -8.810 16.180 -5.106 1.00 44.51 H new ATOM 0 HB3 CYS A 20 -8.460 14.754 -6.063 1.00 44.51 H new ATOM 262 N ASP A 21 -8.821 16.190 -9.267 1.00 22.43 N ATOM 263 CA ASP A 21 -8.989 15.451 -10.513 1.00 31.44 C ATOM 264 C ASP A 21 -7.669 15.356 -11.271 1.00 22.33 C ATOM 265 O ASP A 21 -7.290 14.285 -11.747 1.00 42.44 O ATOM 266 CB ASP A 21 -10.048 16.121 -11.389 1.00 42.43 C ATOM 267 CG ASP A 21 -10.262 15.390 -12.700 1.00 42.52 C ATOM 268 OD1 ASP A 21 -11.113 14.478 -12.739 1.00 34.42 O ATOM 269 OD2 ASP A 21 -9.578 15.732 -13.688 1.00 33.12 O ATOM 0 H ASP A 21 -9.334 17.071 -9.227 1.00 22.43 H new ATOM 0 HA ASP A 21 -9.318 14.442 -10.266 1.00 31.44 H new ATOM 0 HB2 ASP A 21 -10.991 16.166 -10.844 1.00 42.43 H new ATOM 0 HB3 ASP A 21 -9.748 17.149 -11.594 1.00 42.43 H new ATOM 274 N CYS A 22 -6.973 16.482 -11.380 1.00 5.35 N ATOM 275 CA CYS A 22 -5.695 16.528 -12.081 1.00 32.32 C ATOM 276 C CYS A 22 -4.545 16.185 -11.139 1.00 1.15 C ATOM 277 O CYS A 22 -4.755 15.919 -9.955 1.00 34.31 O ATOM 278 CB CYS A 22 -5.474 17.913 -12.691 1.00 43.10 C ATOM 279 SG CYS A 22 -5.896 18.023 -14.460 1.00 23.42 S ATOM 0 H CYS A 22 -7.273 17.376 -10.991 1.00 5.35 H new ATOM 0 HA CYS A 22 -5.720 15.787 -12.880 1.00 32.32 H new ATOM 0 HB2 CYS A 22 -6.071 18.640 -12.140 1.00 43.10 H new ATOM 0 HB3 CYS A 22 -4.429 18.193 -12.560 1.00 43.10 H new ATOM 284 N CYS A 23 -3.328 16.194 -11.672 1.00 2.10 N ATOM 285 CA CYS A 23 -2.143 15.885 -10.881 1.00 32.54 C ATOM 286 C CYS A 23 -1.924 16.935 -9.795 1.00 74.42 C ATOM 287 O CYS A 23 -2.436 18.052 -9.866 1.00 10.23 O ATOM 288 CB CYS A 23 -0.910 15.802 -11.782 1.00 24.12 C ATOM 289 SG CYS A 23 -0.629 14.155 -12.509 1.00 53.54 S ATOM 0 H CYS A 23 -3.136 16.412 -12.650 1.00 2.10 H new ATOM 0 HA CYS A 23 -2.299 14.919 -10.401 1.00 32.54 H new ATOM 0 HB2 CYS A 23 -1.012 16.530 -12.587 1.00 24.12 H new ATOM 0 HB3 CYS A 23 -0.031 16.087 -11.204 1.00 24.12 H new ATOM 294 N PRO A 24 -1.146 16.569 -8.766 1.00 64.54 N ATOM 295 CA PRO A 24 -0.840 17.464 -7.647 1.00 12.31 C ATOM 296 C PRO A 24 0.074 18.614 -8.057 1.00 72.10 C ATOM 297 O PRO A 24 -0.143 19.760 -7.666 1.00 3.25 O ATOM 298 CB PRO A 24 -0.132 16.550 -6.644 1.00 72.10 C ATOM 299 CG PRO A 24 0.451 15.458 -7.473 1.00 42.20 C ATOM 300 CD PRO A 24 -0.503 15.252 -8.617 1.00 44.21 C ATOM 0 HA PRO A 24 -1.736 17.941 -7.251 1.00 12.31 H new ATOM 0 HB2 PRO A 24 0.642 17.088 -6.096 1.00 72.10 H new ATOM 0 HB3 PRO A 24 -0.830 16.157 -5.905 1.00 72.10 H new ATOM 0 HG2 PRO A 24 1.442 15.730 -7.836 1.00 42.20 H new ATOM 0 HG3 PRO A 24 0.565 14.544 -6.890 1.00 42.20 H new ATOM 0 HD2 PRO A 24 0.019 14.954 -9.527 1.00 44.21 H new ATOM 0 HD3 PRO A 24 -1.232 14.472 -8.397 1.00 44.21 H new ATOM 308 N GLU A 25 1.095 18.299 -8.848 1.00 21.03 N ATOM 309 CA GLU A 25 2.042 19.307 -9.310 1.00 13.21 C ATOM 310 C GLU A 25 1.651 19.828 -10.690 1.00 10.21 C ATOM 311 O GLU A 25 2.507 20.222 -11.482 1.00 42.34 O ATOM 312 CB GLU A 25 3.457 18.728 -9.353 1.00 62.03 C ATOM 313 CG GLU A 25 3.545 17.388 -10.064 1.00 70.02 C ATOM 314 CD GLU A 25 4.972 16.893 -10.203 1.00 13.52 C ATOM 315 OE1 GLU A 25 5.771 17.570 -10.882 1.00 44.05 O ATOM 316 OE2 GLU A 25 5.288 15.829 -9.631 1.00 3.32 O ATOM 0 H GLU A 25 1.287 17.355 -9.182 1.00 21.03 H new ATOM 0 HA GLU A 25 2.020 20.139 -8.607 1.00 13.21 H new ATOM 0 HB2 GLU A 25 4.116 19.438 -9.852 1.00 62.03 H new ATOM 0 HB3 GLU A 25 3.825 18.614 -8.333 1.00 62.03 H new ATOM 0 HG2 GLU A 25 2.961 16.650 -9.514 1.00 70.02 H new ATOM 0 HG3 GLU A 25 3.097 17.476 -11.054 1.00 70.02 H new ATOM 323 N HIS A 26 0.352 19.826 -10.971 1.00 13.53 N ATOM 324 CA HIS A 26 -0.154 20.299 -12.255 1.00 23.31 C ATOM 325 C HIS A 26 -1.316 21.268 -12.058 1.00 64.23 C ATOM 326 O HIS A 26 -1.706 21.564 -10.929 1.00 34.34 O ATOM 327 CB HIS A 26 -0.600 19.117 -13.117 1.00 2.41 C ATOM 328 CG HIS A 26 0.537 18.299 -13.646 1.00 43.14 C ATOM 329 ND1 HIS A 26 1.390 17.581 -12.835 1.00 33.24 N ATOM 330 CD2 HIS A 26 0.960 18.086 -14.915 1.00 15.13 C ATOM 331 CE1 HIS A 26 2.288 16.963 -13.580 1.00 70.24 C ATOM 332 NE2 HIS A 26 2.049 17.253 -14.847 1.00 33.43 N ATOM 0 H HIS A 26 -0.370 19.502 -10.327 1.00 13.53 H new ATOM 0 HA HIS A 26 0.653 20.827 -12.764 1.00 23.31 H new ATOM 0 HB2 HIS A 26 -1.255 18.475 -12.528 1.00 2.41 H new ATOM 0 HB3 HIS A 26 -1.189 19.491 -13.955 1.00 2.41 H new ATOM 0 HD2 HIS A 26 0.522 18.495 -15.813 1.00 15.13 H new ATOM 0 HE1 HIS A 26 3.083 16.329 -13.216 1.00 70.24 H new ATOM 0 HE2 HIS A 26 2.586 16.913 -15.645 1.00 33.43 H new ATOM 340 N HIS A 27 -1.863 21.760 -13.165 1.00 74.31 N ATOM 341 CA HIS A 27 -2.981 22.696 -13.114 1.00 63.02 C ATOM 342 C HIS A 27 -3.455 23.053 -14.520 1.00 30.32 C ATOM 343 O HIS A 27 -2.910 22.568 -15.512 1.00 2.31 O ATOM 344 CB HIS A 27 -2.577 23.965 -12.362 1.00 62.53 C ATOM 345 CG HIS A 27 -3.425 24.244 -11.160 1.00 54.23 C ATOM 346 ND1 HIS A 27 -2.949 24.883 -10.035 1.00 20.42 N ATOM 347 CD2 HIS A 27 -4.728 23.970 -10.913 1.00 25.13 C ATOM 348 CE1 HIS A 27 -3.921 24.987 -9.146 1.00 42.41 C ATOM 349 NE2 HIS A 27 -5.011 24.442 -9.655 1.00 21.44 N ATOM 0 H HIS A 27 -1.551 21.527 -14.108 1.00 74.31 H new ATOM 0 HA HIS A 27 -3.803 22.214 -12.584 1.00 63.02 H new ATOM 0 HB2 HIS A 27 -1.536 23.877 -12.050 1.00 62.53 H new ATOM 0 HB3 HIS A 27 -2.635 24.815 -13.042 1.00 62.53 H new ATOM 0 HD1 HIS A 27 -1.995 25.222 -9.909 1.00 20.42 H new ATOM 0 HD2 HIS A 27 -5.416 23.473 -11.581 1.00 25.13 H new ATOM 0 HE1 HIS A 27 -3.838 25.441 -8.169 1.00 42.41 H new ATOM 357 N CYS A 28 -4.474 23.902 -14.597 1.00 40.13 N ATOM 358 CA CYS A 28 -5.023 24.323 -15.880 1.00 52.24 C ATOM 359 C CYS A 28 -4.173 25.429 -16.499 1.00 61.15 C ATOM 360 O CYS A 28 -3.906 26.450 -15.866 1.00 2.34 O ATOM 361 CB CYS A 28 -6.464 24.809 -15.708 1.00 23.34 C ATOM 362 SG CYS A 28 -7.716 23.681 -16.398 1.00 74.14 S ATOM 0 H CYS A 28 -4.936 24.312 -13.786 1.00 40.13 H new ATOM 0 HA CYS A 28 -5.014 23.463 -16.550 1.00 52.24 H new ATOM 0 HB2 CYS A 28 -6.664 24.951 -14.646 1.00 23.34 H new ATOM 0 HB3 CYS A 28 -6.567 25.784 -16.185 1.00 23.34 H new ATOM 367 N HIS A 29 -3.751 25.218 -17.742 1.00 63.41 N ATOM 368 CA HIS A 29 -2.931 26.196 -18.448 1.00 14.30 C ATOM 369 C HIS A 29 -3.667 26.741 -19.669 1.00 2.45 C ATOM 370 O HIS A 29 -4.351 26.001 -20.376 1.00 11.22 O ATOM 371 CB HIS A 29 -1.605 25.568 -18.876 1.00 4.42 C ATOM 372 CG HIS A 29 -0.575 26.572 -19.295 1.00 63.21 C ATOM 373 ND1 HIS A 29 -0.590 27.886 -18.876 1.00 64.52 N ATOM 374 CD2 HIS A 29 0.507 26.447 -20.099 1.00 52.24 C ATOM 375 CE1 HIS A 29 0.437 28.526 -19.406 1.00 62.11 C ATOM 376 NE2 HIS A 29 1.119 27.675 -20.152 1.00 53.43 N ATOM 0 H HIS A 29 -3.963 24.378 -18.281 1.00 63.41 H new ATOM 0 HA HIS A 29 -2.729 27.023 -17.767 1.00 14.30 H new ATOM 0 HB2 HIS A 29 -1.209 24.976 -18.050 1.00 4.42 H new ATOM 0 HB3 HIS A 29 -1.788 24.881 -19.702 1.00 4.42 H new ATOM 0 HD2 HIS A 29 0.829 25.549 -20.605 1.00 52.24 H new ATOM 0 HE1 HIS A 29 0.678 29.568 -19.255 1.00 62.11 H new ATOM 0 HE2 HIS A 29 1.963 27.895 -20.681 1.00 53.43 H new ATOM 384 N CYS A 30 -3.522 28.040 -19.909 1.00 41.15 N ATOM 385 CA CYS A 30 -4.173 28.685 -21.043 1.00 43.42 C ATOM 386 C CYS A 30 -3.290 29.788 -21.622 1.00 35.04 C ATOM 387 O CYS A 30 -3.575 30.979 -21.489 1.00 63.50 O ATOM 388 CB CYS A 30 -5.523 29.267 -20.620 1.00 20.03 C ATOM 389 SG CYS A 30 -6.952 28.229 -21.064 1.00 72.42 S ATOM 0 H CYS A 30 -2.959 28.667 -19.333 1.00 41.15 H new ATOM 0 HA CYS A 30 -4.335 27.931 -21.813 1.00 43.42 H new ATOM 0 HB2 CYS A 30 -5.519 29.419 -19.541 1.00 20.03 H new ATOM 0 HB3 CYS A 30 -5.644 30.248 -21.079 1.00 20.03 H new ATOM 394 N PRO A 31 -2.194 29.384 -22.279 1.00 64.04 N ATOM 395 CA PRO A 31 -1.248 30.321 -22.892 1.00 43.41 C ATOM 396 C PRO A 31 -1.837 31.027 -24.109 1.00 2.02 C ATOM 397 O PRO A 31 -3.010 30.847 -24.435 1.00 4.11 O ATOM 398 CB PRO A 31 -0.079 29.425 -23.308 1.00 23.12 C ATOM 399 CG PRO A 31 -0.682 28.074 -23.485 1.00 43.23 C ATOM 400 CD PRO A 31 -1.793 27.981 -22.476 1.00 65.22 C ATOM 0 HA PRO A 31 -0.967 31.121 -22.208 1.00 43.41 H new ATOM 0 HB2 PRO A 31 0.381 29.777 -24.231 1.00 23.12 H new ATOM 0 HB3 PRO A 31 0.701 29.414 -22.547 1.00 23.12 H new ATOM 0 HG2 PRO A 31 -1.063 27.947 -24.498 1.00 43.23 H new ATOM 0 HG3 PRO A 31 0.059 27.291 -23.323 1.00 43.23 H new ATOM 0 HD2 PRO A 31 -2.620 27.375 -22.844 1.00 65.22 H new ATOM 0 HD3 PRO A 31 -1.454 27.526 -21.546 1.00 65.22 H new ATOM 408 N ALA A 32 -1.015 31.830 -24.777 1.00 11.24 N ATOM 409 CA ALA A 32 -1.455 32.561 -25.959 1.00 24.31 C ATOM 410 C ALA A 32 -0.997 31.864 -27.236 1.00 51.41 C ATOM 411 O ALA A 32 0.175 31.520 -27.381 1.00 70.31 O ATOM 412 CB ALA A 32 -0.935 33.990 -25.920 1.00 3.24 C ATOM 0 H ALA A 32 -0.041 31.991 -24.520 1.00 11.24 H new ATOM 0 HA ALA A 32 -2.545 32.583 -25.958 1.00 24.31 H new ATOM 0 HB1 ALA A 32 -1.271 34.524 -26.809 1.00 3.24 H new ATOM 0 HB2 ALA A 32 -1.315 34.491 -25.030 1.00 3.24 H new ATOM 0 HB3 ALA A 32 0.155 33.980 -25.893 1.00 3.24 H new ATOM 418 N GLY A 33 -1.931 31.660 -28.160 1.00 61.33 N ATOM 419 CA GLY A 33 -1.604 31.004 -29.413 1.00 45.31 C ATOM 420 C GLY A 33 -2.391 31.562 -30.582 1.00 73.40 C ATOM 421 O GLY A 33 -3.513 32.041 -30.413 1.00 61.51 O ATOM 0 H GLY A 33 -2.908 31.937 -28.063 1.00 61.33 H new ATOM 0 HA2 GLY A 33 -0.538 31.115 -29.610 1.00 45.31 H new ATOM 0 HA3 GLY A 33 -1.802 29.936 -29.323 1.00 45.31 H new ATOM 425 N LYS A 34 -1.803 31.501 -31.772 1.00 54.41 N ATOM 426 CA LYS A 34 -2.456 32.004 -32.975 1.00 14.21 C ATOM 427 C LYS A 34 -3.691 31.174 -33.311 1.00 61.13 C ATOM 428 O LYS A 34 -4.065 30.271 -32.563 1.00 74.34 O ATOM 429 CB LYS A 34 -1.481 31.988 -34.154 1.00 51.11 C ATOM 430 CG LYS A 34 -0.850 30.629 -34.403 1.00 53.03 C ATOM 431 CD LYS A 34 -0.488 30.442 -35.867 1.00 54.22 C ATOM 432 CE LYS A 34 -0.716 29.008 -36.319 1.00 75.11 C ATOM 433 NZ LYS A 34 0.287 28.579 -37.332 1.00 50.45 N ATOM 0 H LYS A 34 -0.875 31.108 -31.929 1.00 54.41 H new ATOM 0 HA LYS A 34 -2.770 33.030 -32.786 1.00 14.21 H new ATOM 0 HB2 LYS A 34 -2.007 32.305 -35.054 1.00 51.11 H new ATOM 0 HB3 LYS A 34 -0.692 32.718 -33.972 1.00 51.11 H new ATOM 0 HG2 LYS A 34 0.045 30.525 -33.790 1.00 53.03 H new ATOM 0 HG3 LYS A 34 -1.541 29.844 -34.095 1.00 53.03 H new ATOM 0 HD2 LYS A 34 -1.086 31.117 -36.480 1.00 54.22 H new ATOM 0 HD3 LYS A 34 0.557 30.712 -36.022 1.00 54.22 H new ATOM 0 HE2 LYS A 34 -0.668 28.343 -35.456 1.00 75.11 H new ATOM 0 HE3 LYS A 34 -1.718 28.914 -36.738 1.00 75.11 H new ATOM 0 HZ1 LYS A 34 0.097 27.596 -37.614 1.00 50.45 H new ATOM 0 HZ2 LYS A 34 0.224 29.197 -38.166 1.00 50.45 H new ATOM 0 HZ3 LYS A 34 1.242 28.644 -36.924 1.00 50.45 H new ATOM 447 N TRP A 35 -4.317 31.485 -34.440 1.00 73.33 N ATOM 448 CA TRP A 35 -5.509 30.765 -34.876 1.00 12.52 C ATOM 449 C TRP A 35 -6.610 30.849 -33.824 1.00 50.03 C ATOM 450 O TRP A 35 -6.619 30.085 -32.858 1.00 61.23 O ATOM 451 CB TRP A 35 -5.170 29.302 -35.162 1.00 73.32 C ATOM 452 CG TRP A 35 -6.381 28.431 -35.317 1.00 45.24 C ATOM 453 CD1 TRP A 35 -6.841 27.502 -34.429 1.00 15.43 C ATOM 454 CD2 TRP A 35 -7.282 28.408 -36.429 1.00 72.33 C ATOM 455 NE1 TRP A 35 -7.975 26.903 -34.921 1.00 75.32 N ATOM 456 CE2 TRP A 35 -8.267 27.441 -36.146 1.00 51.15 C ATOM 457 CE3 TRP A 35 -7.355 29.110 -37.635 1.00 41.30 C ATOM 458 CZ2 TRP A 35 -9.309 27.161 -37.027 1.00 21.24 C ATOM 459 CZ3 TRP A 35 -8.389 28.831 -38.508 1.00 32.44 C ATOM 460 CH2 TRP A 35 -9.355 27.864 -38.200 1.00 34.51 C ATOM 0 H TRP A 35 -4.020 32.230 -35.070 1.00 73.33 H new ATOM 0 HA TRP A 35 -5.871 31.232 -35.792 1.00 12.52 H new ATOM 0 HB2 TRP A 35 -4.572 29.246 -36.072 1.00 73.32 H new ATOM 0 HB3 TRP A 35 -4.554 28.914 -34.351 1.00 73.32 H new ATOM 0 HD1 TRP A 35 -6.381 27.272 -33.479 1.00 15.43 H new ATOM 0 HE1 TRP A 35 -8.513 26.175 -34.450 1.00 75.32 H new ATOM 0 HE3 TRP A 35 -6.616 29.858 -37.881 1.00 41.30 H new ATOM 0 HZ2 TRP A 35 -10.054 26.415 -36.792 1.00 21.24 H new ATOM 0 HZ3 TRP A 35 -8.454 29.367 -39.443 1.00 32.44 H new ATOM 0 HH2 TRP A 35 -10.152 27.670 -38.903 1.00 34.51 H new ATOM 471 N LEU A 36 -7.537 31.781 -34.017 1.00 71.44 N ATOM 472 CA LEU A 36 -8.644 31.963 -33.085 1.00 1.52 C ATOM 473 C LEU A 36 -8.131 32.333 -31.697 1.00 0.23 C ATOM 474 O LEU A 36 -6.972 32.098 -31.353 1.00 74.31 O ATOM 475 CB LEU A 36 -9.487 30.689 -33.007 1.00 2.41 C ATOM 476 CG LEU A 36 -10.546 30.517 -34.097 1.00 5.33 C ATOM 477 CD1 LEU A 36 -11.188 29.142 -34.004 1.00 61.14 C ATOM 478 CD2 LEU A 36 -11.601 31.609 -33.992 1.00 63.13 C ATOM 0 H LEU A 36 -7.544 32.422 -34.810 1.00 71.44 H new ATOM 0 HA LEU A 36 -9.265 32.780 -33.453 1.00 1.52 H new ATOM 0 HB2 LEU A 36 -8.816 29.831 -33.042 1.00 2.41 H new ATOM 0 HB3 LEU A 36 -9.985 30.666 -32.038 1.00 2.41 H new ATOM 0 HG LEU A 36 -10.059 30.603 -35.068 1.00 5.33 H new ATOM 0 HD11 LEU A 36 -11.939 29.037 -34.787 1.00 61.14 H new ATOM 0 HD12 LEU A 36 -10.424 28.375 -34.129 1.00 61.14 H new ATOM 0 HD13 LEU A 36 -11.662 29.027 -33.029 1.00 61.14 H new ATOM 0 HD21 LEU A 36 -12.347 31.471 -34.775 1.00 63.13 H new ATOM 0 HD22 LEU A 36 -12.085 31.555 -33.017 1.00 63.13 H new ATOM 0 HD23 LEU A 36 -11.128 32.584 -34.109 1.00 63.13 H new ATOM 490 N PRO A 37 -9.013 32.925 -30.878 1.00 32.33 N ATOM 491 CA PRO A 37 -8.673 33.337 -29.513 1.00 31.13 C ATOM 492 C PRO A 37 -8.460 32.147 -28.584 1.00 34.43 C ATOM 493 O PRO A 37 -8.808 31.015 -28.919 1.00 41.10 O ATOM 494 CB PRO A 37 -9.895 34.147 -29.072 1.00 43.42 C ATOM 495 CG PRO A 37 -11.016 33.622 -29.900 1.00 35.23 C ATOM 496 CD PRO A 37 -10.411 33.236 -31.221 1.00 0.10 C ATOM 0 HA PRO A 37 -7.738 33.896 -29.477 1.00 31.13 H new ATOM 0 HB2 PRO A 37 -10.094 34.016 -28.008 1.00 43.42 H new ATOM 0 HB3 PRO A 37 -9.745 35.213 -29.240 1.00 43.42 H new ATOM 0 HG2 PRO A 37 -11.486 32.763 -29.421 1.00 35.23 H new ATOM 0 HG3 PRO A 37 -11.791 34.377 -30.032 1.00 35.23 H new ATOM 0 HD2 PRO A 37 -10.918 32.376 -31.659 1.00 0.10 H new ATOM 0 HD3 PRO A 37 -10.476 34.048 -31.945 1.00 0.10 H new ATOM 504 N GLY A 38 -7.887 32.410 -27.413 1.00 41.03 N ATOM 505 CA GLY A 38 -7.638 31.350 -26.454 1.00 12.02 C ATOM 506 C GLY A 38 -8.804 31.139 -25.508 1.00 4.23 C ATOM 507 O GLY A 38 -8.651 30.527 -24.450 1.00 12.45 O ATOM 0 H GLY A 38 -7.591 33.338 -27.112 1.00 41.03 H new ATOM 0 HA2 GLY A 38 -7.434 30.422 -26.988 1.00 12.02 H new ATOM 0 HA3 GLY A 38 -6.744 31.589 -25.877 1.00 12.02 H new ATOM 511 N LEU A 39 -9.971 31.648 -25.887 1.00 22.40 N ATOM 512 CA LEU A 39 -11.168 31.513 -25.064 1.00 4.43 C ATOM 513 C LEU A 39 -11.528 30.045 -24.862 1.00 1.11 C ATOM 514 O LEU A 39 -12.279 29.699 -23.950 1.00 23.14 O ATOM 515 CB LEU A 39 -12.340 32.254 -25.709 1.00 12.10 C ATOM 516 CG LEU A 39 -13.687 32.130 -24.996 1.00 20.43 C ATOM 517 CD1 LEU A 39 -14.371 33.485 -24.907 1.00 32.20 C ATOM 518 CD2 LEU A 39 -14.579 31.126 -25.712 1.00 22.45 C ATOM 0 H LEU A 39 -10.114 32.158 -26.759 1.00 22.40 H new ATOM 0 HA LEU A 39 -10.960 31.954 -24.089 1.00 4.43 H new ATOM 0 HB2 LEU A 39 -12.083 33.311 -25.776 1.00 12.10 H new ATOM 0 HB3 LEU A 39 -12.457 31.889 -26.730 1.00 12.10 H new ATOM 0 HG LEU A 39 -13.508 31.769 -23.983 1.00 20.43 H new ATOM 0 HD11 LEU A 39 -15.328 33.377 -24.397 1.00 32.20 H new ATOM 0 HD12 LEU A 39 -13.739 34.176 -24.350 1.00 32.20 H new ATOM 0 HD13 LEU A 39 -14.537 33.875 -25.911 1.00 32.20 H new ATOM 0 HD21 LEU A 39 -15.533 31.051 -25.191 1.00 22.45 H new ATOM 0 HD22 LEU A 39 -14.750 31.457 -26.736 1.00 22.45 H new ATOM 0 HD23 LEU A 39 -14.093 30.150 -25.722 1.00 22.45 H new ATOM 530 N PHE A 40 -10.986 29.185 -25.718 1.00 51.21 N ATOM 531 CA PHE A 40 -11.249 27.753 -25.633 1.00 53.43 C ATOM 532 C PHE A 40 -10.878 27.213 -24.256 1.00 23.33 C ATOM 533 O PHE A 40 -10.424 27.957 -23.387 1.00 2.34 O ATOM 534 CB PHE A 40 -10.468 27.005 -26.715 1.00 71.22 C ATOM 535 CG PHE A 40 -11.313 26.588 -27.885 1.00 12.11 C ATOM 536 CD1 PHE A 40 -12.435 25.796 -27.699 1.00 11.52 C ATOM 537 CD2 PHE A 40 -10.986 26.988 -29.170 1.00 52.43 C ATOM 538 CE1 PHE A 40 -13.214 25.411 -28.774 1.00 1.15 C ATOM 539 CE2 PHE A 40 -11.762 26.606 -30.249 1.00 45.50 C ATOM 540 CZ PHE A 40 -12.877 25.818 -30.050 1.00 75.40 C ATOM 0 H PHE A 40 -10.362 29.455 -26.478 1.00 51.21 H new ATOM 0 HA PHE A 40 -12.316 27.594 -25.790 1.00 53.43 H new ATOM 0 HB2 PHE A 40 -9.657 27.640 -27.071 1.00 71.22 H new ATOM 0 HB3 PHE A 40 -10.010 26.120 -26.274 1.00 71.22 H new ATOM 0 HD1 PHE A 40 -12.704 25.476 -26.703 1.00 11.52 H new ATOM 0 HD2 PHE A 40 -10.115 27.605 -29.331 1.00 52.43 H new ATOM 0 HE1 PHE A 40 -14.085 24.793 -28.616 1.00 1.15 H new ATOM 0 HE2 PHE A 40 -11.496 26.924 -31.246 1.00 45.50 H new ATOM 0 HZ PHE A 40 -13.485 25.520 -30.891 1.00 75.40 H new ATOM 550 N ARG A 41 -11.074 25.912 -24.064 1.00 53.42 N ATOM 551 CA ARG A 41 -10.762 25.272 -22.792 1.00 60.55 C ATOM 552 C ARG A 41 -9.258 25.283 -22.533 1.00 33.41 C ATOM 553 O ARG A 41 -8.467 25.613 -23.417 1.00 32.21 O ATOM 554 CB ARG A 41 -11.282 23.833 -22.781 1.00 23.22 C ATOM 555 CG ARG A 41 -12.667 23.691 -22.172 1.00 31.41 C ATOM 556 CD ARG A 41 -13.034 22.231 -21.957 1.00 23.45 C ATOM 557 NE ARG A 41 -13.932 21.733 -22.995 1.00 14.13 N ATOM 558 CZ ARG A 41 -14.666 20.633 -22.866 1.00 62.15 C ATOM 559 NH1 ARG A 41 -14.607 19.920 -21.750 1.00 74.33 N ATOM 560 NH2 ARG A 41 -15.460 20.245 -23.856 1.00 30.51 N ATOM 0 H ARG A 41 -11.447 25.281 -24.773 1.00 53.42 H new ATOM 0 HA ARG A 41 -11.254 25.835 -21.999 1.00 60.55 H new ATOM 0 HB2 ARG A 41 -11.303 23.455 -23.803 1.00 23.22 H new ATOM 0 HB3 ARG A 41 -10.584 23.208 -22.225 1.00 23.22 H new ATOM 0 HG2 ARG A 41 -12.703 24.220 -21.220 1.00 31.41 H new ATOM 0 HG3 ARG A 41 -13.403 24.160 -22.825 1.00 31.41 H new ATOM 0 HD2 ARG A 41 -12.126 21.628 -21.943 1.00 23.45 H new ATOM 0 HD3 ARG A 41 -13.508 22.116 -20.982 1.00 23.45 H new ATOM 0 HE ARG A 41 -14.000 22.258 -23.867 1.00 14.13 H new ATOM 0 HH11 ARG A 41 -13.997 20.215 -20.988 1.00 74.33 H new ATOM 0 HH12 ARG A 41 -15.172 19.076 -21.654 1.00 74.33 H new ATOM 0 HH21 ARG A 41 -15.507 20.791 -24.716 1.00 30.51 H new ATOM 0 HH22 ARG A 41 -16.023 19.401 -23.757 1.00 30.51 H new ATOM 574 N CYS A 42 -8.871 24.920 -21.315 1.00 2.13 N ATOM 575 CA CYS A 42 -7.463 24.889 -20.937 1.00 60.12 C ATOM 576 C CYS A 42 -6.929 23.459 -20.946 1.00 40.42 C ATOM 577 O CYS A 42 -7.677 22.506 -21.168 1.00 4.23 O ATOM 578 CB CYS A 42 -7.271 25.508 -19.551 1.00 72.13 C ATOM 579 SG CYS A 42 -7.640 27.290 -19.475 1.00 55.24 S ATOM 0 H CYS A 42 -9.513 24.643 -20.572 1.00 2.13 H new ATOM 0 HA CYS A 42 -6.903 25.472 -21.668 1.00 60.12 H new ATOM 0 HB2 CYS A 42 -7.910 24.985 -18.840 1.00 72.13 H new ATOM 0 HB3 CYS A 42 -6.241 25.347 -19.233 1.00 72.13 H new ATOM 584 N THR A 43 -5.630 23.317 -20.704 1.00 5.44 N ATOM 585 CA THR A 43 -4.994 22.006 -20.685 1.00 35.25 C ATOM 586 C THR A 43 -4.243 21.778 -19.378 1.00 63.12 C ATOM 587 O THR A 43 -3.656 22.704 -18.818 1.00 12.34 O ATOM 588 CB THR A 43 -4.016 21.838 -21.863 1.00 33.05 C ATOM 589 OG1 THR A 43 -3.084 22.924 -21.883 1.00 43.35 O ATOM 590 CG2 THR A 43 -4.766 21.781 -23.185 1.00 14.22 C ATOM 0 H THR A 43 -4.997 24.095 -20.518 1.00 5.44 H new ATOM 0 HA THR A 43 -5.790 21.267 -20.777 1.00 35.25 H new ATOM 0 HB THR A 43 -3.477 20.900 -21.729 1.00 33.05 H new ATOM 0 HG1 THR A 43 -2.570 22.898 -22.717 1.00 43.35 H new ATOM 0 HG21 THR A 43 -4.054 21.662 -24.002 1.00 14.22 H new ATOM 0 HG22 THR A 43 -5.454 20.936 -23.177 1.00 14.22 H new ATOM 0 HG23 THR A 43 -5.328 22.705 -23.325 1.00 14.22 H new ATOM 598 N CYS A 44 -4.263 20.539 -18.898 1.00 1.24 N ATOM 599 CA CYS A 44 -3.583 20.189 -17.657 1.00 22.44 C ATOM 600 C CYS A 44 -2.090 19.981 -17.894 1.00 42.34 C ATOM 601 O CYS A 44 -1.691 19.153 -18.713 1.00 54.30 O ATOM 602 CB CYS A 44 -4.195 18.922 -17.055 1.00 54.31 C ATOM 603 SG CYS A 44 -4.465 19.009 -15.256 1.00 13.44 S ATOM 0 H CYS A 44 -4.743 19.761 -19.350 1.00 1.24 H new ATOM 0 HA CYS A 44 -3.711 21.015 -16.957 1.00 22.44 H new ATOM 0 HB2 CYS A 44 -5.148 18.723 -17.545 1.00 54.31 H new ATOM 0 HB3 CYS A 44 -3.542 18.077 -17.273 1.00 54.31 H new ATOM 608 N GLN A 45 -1.270 20.739 -17.173 1.00 15.14 N ATOM 609 CA GLN A 45 0.178 20.638 -17.306 1.00 1.44 C ATOM 610 C GLN A 45 0.871 20.990 -15.993 1.00 51.22 C ATOM 611 O GLN A 45 0.246 21.512 -15.070 1.00 1.41 O ATOM 612 CB GLN A 45 0.674 21.560 -18.421 1.00 43.10 C ATOM 613 CG GLN A 45 0.723 20.892 -19.786 1.00 1.14 C ATOM 614 CD GLN A 45 -0.223 21.532 -20.783 1.00 22.32 C ATOM 615 OE1 GLN A 45 -0.960 20.704 -21.515 1.00 13.15 O flip ATOM 616 NE2 GLN A 45 -0.290 22.756 -20.895 1.00 0.54 N flip ATOM 0 H GLN A 45 -1.584 21.429 -16.491 1.00 15.14 H new ATOM 0 HA GLN A 45 0.423 19.607 -17.560 1.00 1.44 H new ATOM 0 HB2 GLN A 45 0.023 22.433 -18.476 1.00 43.10 H new ATOM 0 HB3 GLN A 45 1.670 21.921 -18.166 1.00 43.10 H new ATOM 0 HG2 GLN A 45 1.741 20.940 -20.174 1.00 1.14 H new ATOM 0 HG3 GLN A 45 0.473 19.837 -19.679 1.00 1.14 H new ATOM 0 HE21 GLN A 45 0.295 23.354 -20.312 1.00 0.54 H new ATOM 0 HE22 GLN A 45 -0.931 23.172 -21.571 1.00 0.54 H new ATOM 625 N VAL A 46 2.166 20.700 -15.917 1.00 51.21 N ATOM 626 CA VAL A 46 2.944 20.987 -14.718 1.00 23.50 C ATOM 627 C VAL A 46 2.807 22.449 -14.310 1.00 44.11 C ATOM 628 O VAL A 46 2.660 23.331 -15.157 1.00 64.12 O ATOM 629 CB VAL A 46 4.435 20.660 -14.925 1.00 42.23 C ATOM 630 CG1 VAL A 46 4.936 21.258 -16.231 1.00 62.23 C ATOM 631 CG2 VAL A 46 5.259 21.162 -13.749 1.00 53.41 C ATOM 0 H VAL A 46 2.698 20.267 -16.672 1.00 51.21 H new ATOM 0 HA VAL A 46 2.547 20.354 -13.925 1.00 23.50 H new ATOM 0 HB VAL A 46 4.547 19.577 -14.982 1.00 42.23 H new ATOM 0 HG11 VAL A 46 5.991 21.017 -16.360 1.00 62.23 H new ATOM 0 HG12 VAL A 46 4.365 20.846 -17.063 1.00 62.23 H new ATOM 0 HG13 VAL A 46 4.812 22.341 -16.207 1.00 62.23 H new ATOM 0 HG21 VAL A 46 6.310 20.922 -13.912 1.00 53.41 H new ATOM 0 HG22 VAL A 46 5.143 22.242 -13.658 1.00 53.41 H new ATOM 0 HG23 VAL A 46 4.915 20.682 -12.833 1.00 53.41 H new ATOM 641 N THR A 47 2.857 22.701 -13.006 1.00 1.33 N ATOM 642 CA THR A 47 2.738 24.057 -12.484 1.00 41.03 C ATOM 643 C THR A 47 4.052 24.528 -11.871 1.00 60.42 C ATOM 644 O THR A 47 4.447 24.068 -10.800 1.00 53.32 O ATOM 645 CB THR A 47 1.625 24.155 -11.424 1.00 5.34 C ATOM 646 OG1 THR A 47 1.720 25.404 -10.729 1.00 30.23 O ATOM 647 CG2 THR A 47 1.722 23.008 -10.430 1.00 22.50 C ATOM 0 H THR A 47 2.979 21.983 -12.291 1.00 1.33 H new ATOM 0 HA THR A 47 2.484 24.699 -13.327 1.00 41.03 H new ATOM 0 HB THR A 47 0.663 24.094 -11.932 1.00 5.34 H new ATOM 0 HG1 THR A 47 0.845 25.638 -10.356 1.00 30.23 H new ATOM 0 HG21 THR A 47 0.926 23.099 -9.691 1.00 22.50 H new ATOM 0 HG22 THR A 47 1.621 22.060 -10.958 1.00 22.50 H new ATOM 0 HG23 THR A 47 2.689 23.043 -9.928 1.00 22.50 H new ATOM 655 N GLU A 48 4.724 25.447 -12.557 1.00 63.43 N ATOM 656 CA GLU A 48 5.995 25.979 -12.078 1.00 73.25 C ATOM 657 C GLU A 48 5.787 27.294 -11.333 1.00 23.01 C ATOM 658 O GLU A 48 6.618 27.695 -10.518 1.00 14.34 O ATOM 659 CB GLU A 48 6.958 26.189 -13.248 1.00 42.53 C ATOM 660 CG GLU A 48 8.225 26.937 -12.867 1.00 14.23 C ATOM 661 CD GLU A 48 9.202 27.056 -14.020 1.00 22.42 C ATOM 662 OE1 GLU A 48 8.913 27.814 -14.968 1.00 54.24 O ATOM 663 OE2 GLU A 48 10.257 26.389 -13.973 1.00 4.21 O ATOM 0 H GLU A 48 4.410 25.838 -13.445 1.00 63.43 H new ATOM 0 HA GLU A 48 6.427 25.255 -11.387 1.00 73.25 H new ATOM 0 HB2 GLU A 48 7.230 25.218 -13.662 1.00 42.53 H new ATOM 0 HB3 GLU A 48 6.444 26.739 -14.036 1.00 42.53 H new ATOM 0 HG2 GLU A 48 7.961 27.934 -12.515 1.00 14.23 H new ATOM 0 HG3 GLU A 48 8.710 26.423 -12.037 1.00 14.23 H new ATOM 670 N SER A 49 4.674 27.961 -11.619 1.00 75.54 N ATOM 671 CA SER A 49 4.358 29.233 -10.980 1.00 61.41 C ATOM 672 C SER A 49 4.237 29.066 -9.468 1.00 62.44 C ATOM 673 O SER A 49 4.589 28.022 -8.918 1.00 52.00 O ATOM 674 CB SER A 49 3.057 29.804 -11.547 1.00 70.32 C ATOM 675 OG SER A 49 3.032 31.217 -11.442 1.00 34.33 O ATOM 0 H SER A 49 3.975 27.641 -12.290 1.00 75.54 H new ATOM 0 HA SER A 49 5.172 29.928 -11.188 1.00 61.41 H new ATOM 0 HB2 SER A 49 2.953 29.512 -12.592 1.00 70.32 H new ATOM 0 HB3 SER A 49 2.207 29.381 -11.012 1.00 70.32 H new ATOM 0 HG SER A 49 2.191 31.558 -11.813 1.00 34.33 H new ATOM 681 N ASP A 50 3.738 30.101 -8.803 1.00 53.44 N ATOM 682 CA ASP A 50 3.569 30.071 -7.355 1.00 72.22 C ATOM 683 C ASP A 50 2.174 29.579 -6.981 1.00 40.11 C ATOM 684 O ASP A 50 1.730 29.743 -5.845 1.00 10.24 O ATOM 685 CB ASP A 50 3.809 31.460 -6.763 1.00 2.22 C ATOM 686 CG ASP A 50 4.952 31.475 -5.767 1.00 11.14 C ATOM 687 OD1 ASP A 50 4.913 30.677 -4.807 1.00 23.51 O ATOM 688 OD2 ASP A 50 5.885 32.285 -5.947 1.00 62.41 O ATOM 0 H ASP A 50 3.443 30.972 -9.244 1.00 53.44 H new ATOM 0 HA ASP A 50 4.302 29.378 -6.943 1.00 72.22 H new ATOM 0 HB2 ASP A 50 4.023 32.163 -7.568 1.00 2.22 H new ATOM 0 HB3 ASP A 50 2.899 31.805 -6.272 1.00 2.22 H new ATOM 693 N LYS A 51 1.487 28.976 -7.945 1.00 54.11 N ATOM 694 CA LYS A 51 0.142 28.460 -7.718 1.00 70.35 C ATOM 695 C LYS A 51 0.022 27.020 -8.208 1.00 24.01 C ATOM 696 O LYS A 51 -0.073 26.768 -9.409 1.00 70.11 O ATOM 697 CB LYS A 51 -0.890 29.338 -8.429 1.00 14.44 C ATOM 698 CG LYS A 51 -0.769 30.814 -8.090 1.00 12.03 C ATOM 699 CD LYS A 51 -1.675 31.663 -8.965 1.00 52.42 C ATOM 700 CE LYS A 51 -3.121 31.603 -8.495 1.00 45.23 C ATOM 701 NZ LYS A 51 -3.702 32.962 -8.315 1.00 13.10 N ATOM 0 H LYS A 51 1.839 28.832 -8.891 1.00 54.11 H new ATOM 0 HA LYS A 51 -0.051 28.478 -6.645 1.00 70.35 H new ATOM 0 HB2 LYS A 51 -0.782 29.211 -9.506 1.00 14.44 H new ATOM 0 HB3 LYS A 51 -1.890 28.994 -8.166 1.00 14.44 H new ATOM 0 HG2 LYS A 51 -1.024 30.970 -7.042 1.00 12.03 H new ATOM 0 HG3 LYS A 51 0.265 31.134 -8.217 1.00 12.03 H new ATOM 0 HD2 LYS A 51 -1.330 32.697 -8.952 1.00 52.42 H new ATOM 0 HD3 LYS A 51 -1.612 31.319 -9.997 1.00 52.42 H new ATOM 0 HE2 LYS A 51 -3.716 31.047 -9.220 1.00 45.23 H new ATOM 0 HE3 LYS A 51 -3.174 31.057 -7.553 1.00 45.23 H new ATOM 0 HZ1 LYS A 51 -4.688 32.878 -7.994 1.00 13.10 H new ATOM 0 HZ2 LYS A 51 -3.150 33.484 -7.605 1.00 13.10 H new ATOM 0 HZ3 LYS A 51 -3.675 33.474 -9.220 1.00 13.10 H new ATOM 715 N VAL A 52 0.027 26.078 -7.270 1.00 13.45 N ATOM 716 CA VAL A 52 -0.084 24.664 -7.605 1.00 70.14 C ATOM 717 C VAL A 52 -1.457 24.116 -7.232 1.00 3.15 C ATOM 718 O VAL A 52 -2.267 24.809 -6.618 1.00 42.50 O ATOM 719 CB VAL A 52 1.000 23.832 -6.894 1.00 73.24 C ATOM 720 CG1 VAL A 52 2.384 24.379 -7.207 1.00 21.01 C ATOM 721 CG2 VAL A 52 0.753 23.808 -5.393 1.00 62.25 C ATOM 0 H VAL A 52 0.107 26.269 -6.271 1.00 13.45 H new ATOM 0 HA VAL A 52 0.055 24.583 -8.683 1.00 70.14 H new ATOM 0 HB VAL A 52 0.949 22.808 -7.264 1.00 73.24 H new ATOM 0 HG11 VAL A 52 3.137 23.779 -6.696 1.00 21.01 H new ATOM 0 HG12 VAL A 52 2.556 24.339 -8.283 1.00 21.01 H new ATOM 0 HG13 VAL A 52 2.452 25.412 -6.867 1.00 21.01 H new ATOM 0 HG21 VAL A 52 1.528 23.216 -4.906 1.00 62.25 H new ATOM 0 HG22 VAL A 52 0.776 24.826 -5.004 1.00 62.25 H new ATOM 0 HG23 VAL A 52 -0.222 23.365 -5.192 1.00 62.25 H new ATOM 731 N ASN A 53 -1.711 22.866 -7.606 1.00 0.35 N ATOM 732 CA ASN A 53 -2.987 22.224 -7.309 1.00 44.45 C ATOM 733 C ASN A 53 -3.329 22.351 -5.828 1.00 44.51 C ATOM 734 O ASN A 53 -2.487 22.111 -4.962 1.00 50.41 O ATOM 735 CB ASN A 53 -2.943 20.748 -7.710 1.00 14.34 C ATOM 736 CG ASN A 53 -4.320 20.111 -7.718 1.00 44.14 C ATOM 737 OD1 ASN A 53 -5.122 20.327 -6.810 1.00 3.31 O ATOM 738 ND2 ASN A 53 -4.599 19.321 -8.748 1.00 63.52 N ATOM 0 H ASN A 53 -1.051 22.278 -8.115 1.00 0.35 H new ATOM 0 HA ASN A 53 -3.762 22.728 -7.886 1.00 44.45 H new ATOM 0 HB2 ASN A 53 -2.497 20.656 -8.700 1.00 14.34 H new ATOM 0 HB3 ASN A 53 -2.298 20.205 -7.019 1.00 14.34 H new ATOM 0 HD21 ASN A 53 -5.509 18.865 -8.809 1.00 63.52 H new ATOM 0 HD22 ASN A 53 -3.903 19.170 -9.478 1.00 63.52 H new ATOM 745 N LYS A 54 -4.570 22.730 -5.544 1.00 11.14 N ATOM 746 CA LYS A 54 -5.026 22.888 -4.168 1.00 31.24 C ATOM 747 C LYS A 54 -4.799 21.608 -3.369 1.00 51.02 C ATOM 748 O LYS A 54 -4.667 21.643 -2.145 1.00 62.15 O ATOM 749 CB LYS A 54 -6.510 23.262 -4.140 1.00 44.40 C ATOM 750 CG LYS A 54 -7.363 22.439 -5.090 1.00 4.15 C ATOM 751 CD LYS A 54 -7.847 23.269 -6.266 1.00 42.35 C ATOM 752 CE LYS A 54 -7.586 22.566 -7.590 1.00 4.04 C ATOM 753 NZ LYS A 54 -8.020 23.390 -8.751 1.00 50.52 N ATOM 0 H LYS A 54 -5.279 22.934 -6.249 1.00 11.14 H new ATOM 0 HA LYS A 54 -4.447 23.690 -3.710 1.00 31.24 H new ATOM 0 HB2 LYS A 54 -6.888 23.138 -3.125 1.00 44.40 H new ATOM 0 HB3 LYS A 54 -6.615 24.317 -4.392 1.00 44.40 H new ATOM 0 HG2 LYS A 54 -6.786 21.590 -5.456 1.00 4.15 H new ATOM 0 HG3 LYS A 54 -8.220 22.034 -4.552 1.00 4.15 H new ATOM 0 HD2 LYS A 54 -8.914 23.464 -6.160 1.00 42.35 H new ATOM 0 HD3 LYS A 54 -7.345 24.236 -6.261 1.00 42.35 H new ATOM 0 HE2 LYS A 54 -6.523 22.344 -7.680 1.00 4.04 H new ATOM 0 HE3 LYS A 54 -8.113 21.612 -7.605 1.00 4.04 H new ATOM 0 HZ1 LYS A 54 -8.512 22.786 -9.441 1.00 50.52 H new ATOM 0 HZ2 LYS A 54 -8.664 24.138 -8.424 1.00 50.52 H new ATOM 0 HZ3 LYS A 54 -7.188 23.822 -9.200 1.00 50.52 H new ATOM 767 N CYS A 55 -4.754 20.480 -4.069 1.00 62.53 N ATOM 768 CA CYS A 55 -4.542 19.188 -3.427 1.00 3.35 C ATOM 769 C CYS A 55 -3.063 18.971 -3.116 1.00 53.35 C ATOM 770 O CYS A 55 -2.178 19.516 -3.777 1.00 74.31 O ATOM 771 CB CYS A 55 -5.058 18.059 -4.321 1.00 4.13 C ATOM 772 SG CYS A 55 -6.556 17.238 -3.691 1.00 34.55 S ATOM 0 H CYS A 55 -4.862 20.434 -5.082 1.00 62.53 H new ATOM 0 HA CYS A 55 -5.097 19.181 -2.489 1.00 3.35 H new ATOM 0 HB2 CYS A 55 -5.267 18.461 -5.312 1.00 4.13 H new ATOM 0 HB3 CYS A 55 -4.271 17.314 -4.439 1.00 4.13 H new ATOM 777 N PRO A 56 -2.788 18.156 -2.087 1.00 52.52 N ATOM 778 CA PRO A 56 -1.418 17.848 -1.666 1.00 73.23 C ATOM 779 C PRO A 56 -0.683 16.977 -2.679 1.00 42.23 C ATOM 780 O PRO A 56 -1.277 16.421 -3.603 1.00 41.23 O ATOM 781 CB PRO A 56 -1.614 17.089 -0.351 1.00 41.03 C ATOM 782 CG PRO A 56 -2.977 16.497 -0.455 1.00 21.32 C ATOM 783 CD PRO A 56 -3.793 17.473 -1.256 1.00 11.35 C ATOM 0 HA PRO A 56 -0.809 18.747 -1.569 1.00 73.23 H new ATOM 0 HB2 PRO A 56 -0.856 16.317 -0.223 1.00 41.03 H new ATOM 0 HB3 PRO A 56 -1.537 17.757 0.507 1.00 41.03 H new ATOM 0 HG2 PRO A 56 -2.943 15.523 -0.944 1.00 21.32 H new ATOM 0 HG3 PRO A 56 -3.412 16.343 0.533 1.00 21.32 H new ATOM 0 HD2 PRO A 56 -4.541 16.966 -1.865 1.00 11.35 H new ATOM 0 HD3 PRO A 56 -4.326 18.173 -0.613 1.00 11.35 H new ATOM 791 N PRO A 57 0.641 16.854 -2.504 1.00 43.12 N ATOM 792 CA PRO A 57 1.486 16.051 -3.393 1.00 41.12 C ATOM 793 C PRO A 57 1.228 14.556 -3.243 1.00 64.34 C ATOM 794 O PRO A 57 0.400 14.137 -2.435 1.00 44.01 O ATOM 795 CB PRO A 57 2.907 16.397 -2.940 1.00 72.13 C ATOM 796 CG PRO A 57 2.759 16.820 -1.520 1.00 0.14 C ATOM 797 CD PRO A 57 1.416 17.489 -1.424 1.00 75.23 C ATOM 0 HA PRO A 57 1.294 16.268 -4.444 1.00 41.12 H new ATOM 0 HB2 PRO A 57 3.571 15.538 -3.030 1.00 72.13 H new ATOM 0 HB3 PRO A 57 3.333 17.195 -3.548 1.00 72.13 H new ATOM 0 HG2 PRO A 57 2.816 15.962 -0.850 1.00 0.14 H new ATOM 0 HG3 PRO A 57 3.557 17.504 -1.232 1.00 0.14 H new ATOM 0 HD2 PRO A 57 0.955 17.327 -0.450 1.00 75.23 H new ATOM 0 HD3 PRO A 57 1.493 18.567 -1.565 1.00 75.23 H new ATOM 805 N ALA A 58 1.943 13.755 -4.027 1.00 42.33 N ATOM 806 CA ALA A 58 1.793 12.306 -3.980 1.00 2.24 C ATOM 807 C ALA A 58 2.764 11.622 -4.936 1.00 24.04 C ATOM 808 O ALA A 58 3.775 11.062 -4.512 1.00 34.51 O ATOM 809 CB ALA A 58 0.361 11.913 -4.308 1.00 73.23 C ATOM 0 H ALA A 58 2.632 14.086 -4.702 1.00 42.33 H new ATOM 0 HA ALA A 58 2.026 11.974 -2.968 1.00 2.24 H new ATOM 0 HB1 ALA A 58 0.263 10.828 -4.269 1.00 73.23 H new ATOM 0 HB2 ALA A 58 -0.315 12.364 -3.582 1.00 73.23 H new ATOM 0 HB3 ALA A 58 0.107 12.265 -5.308 1.00 73.23 H new ATOM 815 N GLU A 59 2.451 11.671 -6.226 1.00 54.55 N ATOM 816 CA GLU A 59 3.296 11.054 -7.242 1.00 1.34 C ATOM 817 C GLU A 59 3.886 12.109 -8.173 1.00 52.24 C ATOM 818 O GLU A 59 5.098 12.162 -8.378 1.00 51.14 O ATOM 819 CB GLU A 59 2.495 10.033 -8.052 1.00 24.32 C ATOM 820 CG GLU A 59 2.882 8.591 -7.766 1.00 43.34 C ATOM 821 CD GLU A 59 4.099 8.147 -8.554 1.00 62.05 C ATOM 822 OE1 GLU A 59 4.204 8.518 -9.742 1.00 51.23 O ATOM 823 OE2 GLU A 59 4.946 7.428 -7.984 1.00 41.32 O ATOM 0 H GLU A 59 1.618 12.132 -6.593 1.00 54.55 H new ATOM 0 HA GLU A 59 4.115 10.543 -6.736 1.00 1.34 H new ATOM 0 HB2 GLU A 59 1.434 10.165 -7.839 1.00 24.32 H new ATOM 0 HB3 GLU A 59 2.635 10.234 -9.114 1.00 24.32 H new ATOM 0 HG2 GLU A 59 3.082 8.477 -6.701 1.00 43.34 H new ATOM 0 HG3 GLU A 59 2.042 7.939 -8.004 1.00 43.34 H new TER 830 GLU A 59